3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

C21H16F4N6O — CID 133446096

IUPAC3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccccc1-c1nnc2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)nn12
InChIInChI=1S/C21H16F4N6O/c22-16-4-2-1-3-15(16)20-28-27-17-6-7-18(29-31(17)20)30-10-9-14(12-30)32-19-8-5-13(11-26-19)21(23,24)25/h1-8,11,14H,9-10,12H2
InChIKeyYRQIDTREYPXEGS-UHFFFAOYSA-N
MW444.39 g/mol
LogP4.00
Rot. Bonds4

About 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine

3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 133446096) has the molecular formula C21H16F4N6O and a molecular weight of 444.39 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID133446096
Molecular FormulaC21H16F4N6O
Molecular Weight444.39 g/mol
Exact Mass444.13
IUPAC Name3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine
SMILESFc1ccccc1-c1nnc2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)nn12
InChIInChI=1S/C21H16F4N6O/c22-16-4-2-1-3-15(16)20-28-27-17-6-7-18(29-31(17)20)30-10-9-14(12-30)32-19-8-5-13(11-26-19)21(23,24)25/h1-8,11,14H,9-10,12H2
InChIKeyYRQIDTREYPXEGS-UHFFFAOYSA-N
XLogP4.00
TPSA68.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine (CID 133446096) is 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is Fc1ccccc1-c1nnc2ccc(N3CCC(Oc4ccc(C(F)(F)F)cn4)C3)nn12.
What is the InChIKey of 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is YRQIDTREYPXEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O/c22-16-4-2-1-3-15(16)20-28-27-17-6-7-18(29-31(17)20)30-10-9-14(12-30)32-19-8-5-13(11-26-19)21(23,24)25/h1-8,11,14H,9-10,12H2.
What are the key properties of 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine?
3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 444.39 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-6-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 133446096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).